1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 788800
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-16-6-7-19-17(13-16)20(24-23-19)14-25-10-8-22(9-11-25)18-5-3-2-4-15(18)12-21(22)26/h2-7,13,21,26H,8-12,14H2,1H3,(H,23,24)
• InChIKey: ZIGICHPUGNCYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.076657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1691797
• LogD (pH = 7.4): 1.9212986
• Log P: 2.5516257
• Molar Refractivity: 106.572 cm^3
• Polarizability: 42.02932 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -2.99
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3